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1,1-Difluoro-2-Propanone
CAS: 431-05-0 | C3H4F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
431-05-0
Molecular Formula:
C3H4F2O
Molecular Mass:
94.06 g/mol
Names and Synonyms:
1,1-Difluoro-2-Propanone
2-Propanone, 1,1-difluoro-
1,1-Difluoro-2-propanone
1,1-Difluoroacetone
1,1-Difluoropropan-2-one
Identifiers:
SMILES:
CC(=O)C(F)F
InChI:
InChI=1S/C3H4F2O/c1-2(6)3(4)5/h3H,1H3
Key Properties
Boiling Point
46 °C
CAS Common Chemistry
Density
1.16 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.06 g/mol | CAS Common Chemistry |
| 94.023021188 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.16 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 46 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F2O/c1-2(6)3(4)5/h3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHILZHAQBOLGFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Difluoro-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.8405 | RDKit |
| Molar Refractivity | 16.685000000000002 | RDKit |
